CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05531_s0_p7 (5489)

Formula C₁₉H₃₀NO

MW 288.45

InChIKey RYJXAZXFWIWTOJ-ZCLFDDACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 4.8463

PSA 21.51

MR 95.1732

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.85029

PM7_Total_Energy_ev -3214.34045

PM7_Electronic_Energy_ev -25791.45772

PM7_Dipole_Debye 10.72063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.852

PM7_LUMO_Energy_ev -4.096

PM7_COSMO_Area_square_ang 361.19

PM7_COSMO_Volue_cubic_ang 400.4

PM7_Electron_Affinity_ev 4.096

PM7_Ionization_Energy_ev 12.852

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -8.474

PM7_Electronigativity_ev 8.474

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 8.20108222932846

OPENEYE_Name (2~{R})-1-phenyl-2-pyrrolidin-1-ium-1-yl-nonan-1-one

SMILES c1ccc(cc1)C(=O)C(CCCCCCC)[NH+]2CCCC2

Canonical_SMILES CCCCCCC[C@H](C(=O)c1ccccc1)[NH+]1CCCC1

InChI 1/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3/p+1/fC19H30NO/h20H/q+1

InChI_3D 1S/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:12,13,14,15,16,1,2,3,17,8,9,4,5,18,10,11,6,19,7,20,21/E:(7,8)(10,11)(12,13)(15,16)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;;s12;s13;s14;s15;s16;s17;s7s18;s10s11s19;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.7211,7.1878,0;-1.4648,6.5192,0;.2315,6.8836,0;-1.2536,5.5364,0;.4427,5.9008,0;-.2989,5.2223,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.7939,-.4422,0;-5.0522,.2286,0;-4.3105,.8993,0;-3.5688,1.57,0;-2.8271,2.2408,0;-2.0854,2.9115,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;-.8261,7.6767,0;-1.9404,6.6734,0;.6019,7.2195,0;-1.6255,5.2022,0;.919,5.7488,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.4585,-.813,0;-6.1293,-.0713,0;-6.1647,-.7776,0;-5.3876,.5994,0;-4.7168,-.1423,0;-3.9751,.5284,0;-4.6459,1.2701,0;-3.2334,1.1992,0;-3.9042,1.9409,0;-2.4918,1.8699,0;-3.1625,2.6116,0;-1.7501,2.5407,0;-2.4208,3.2824,0;-1.6791,3.9531,0;-.9729,3.9176,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates DB05531_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p7.sdf

Formula	C₁₉H₃₀NO
MW	288.45
InChIKey	RYJXAZXFWIWTOJ-ZCLFDDACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	4.8463
PSA	21.51
MR	95.1732
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.85029
PM7_Total_Energy_ev	-3214.34045
PM7_Electronic_Energy_ev	-25791.45772
PM7_Dipole_Debye	10.72063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.852
PM7_LUMO_Energy_ev	-4.096
PM7_COSMO_Area_square_ang	361.19
PM7_COSMO_Volue_cubic_ang	400.4
PM7_Electron_Affinity_ev	4.096
PM7_Ionization_Energy_ev	12.852
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-8.474
PM7_Electronigativity_ev	8.474
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	8.20108222932846
OPENEYE_Name	(2~{R})-1-phenyl-2-pyrrolidin-1-ium-1-yl-nonan-1-one
SMILES	c1ccc(cc1)C(=O)C(CCCCCCC)[NH+]2CCCC2
Canonical_SMILES	CCCCCCC[C@H](C(=O)c1ccccc1)[NH+]1CCCC1
InChI	1/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3/p+1/fC19H30NO/h20H/q+1
InChI_3D	1S/C19H29NO/c1-2-3-4-5-9-14-18(20-15-10-11-16-20)19(21)17-12-7-6-8-13-17/h6-8,12-13,18H,2-5,9-11,14-16H2,1H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:12,13,14,15,16,1,2,3,17,8,9,4,5,18,10,11,6,19,7,20,21/E:(7,8)(10,11)(12,13)(15,16)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;s8;s9;;s12;s13;s14;s15;s16;s17;s7s18;s10s11s19;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.7211,7.1878,0;-1.4648,6.5192,0;.2315,6.8836,0;-1.2536,5.5364,0;.4427,5.9008,0;-.2989,5.2223,0;.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.7939,-.4422,0;-5.0522,.2286,0;-4.3105,.8993,0;-3.5688,1.57,0;-2.8271,2.2408,0;-2.0854,2.9115,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;-.8261,7.6767,0;-1.9404,6.6734,0;.6019,7.2195,0;-1.6255,5.2022,0;.919,5.7488,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-5.4585,-.813,0;-6.1293,-.0713,0;-6.1647,-.7776,0;-5.3876,.5994,0;-4.7168,-.1423,0;-3.9751,.5284,0;-4.6459,1.2701,0;-3.2334,1.1992,0;-3.9042,1.9409,0;-2.4918,1.8699,0;-3.1625,2.6116,0;-1.7501,2.5407,0;-2.4208,3.2824,0;-1.6791,3.9531,0;-.9729,3.9176,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	DB05531_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05531_s0_p7.sdf